BioLiP

PDB

BioLiP

PDB CCD ID:

RNM

Number of entries in BioLiP:

Chemical formula:

C18 H26 N4 S2

InChI:

InChI=1S/C18H26N4S2/c1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12/h11-12H,3-10H2,1-2H3,(H2,19,20,21)/t11-,12-/m1/s1

InChIKey:

STWKSNMUKUNXDK-VXGBXAGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCc2c(sc3c2c(nc(n3)SCC4CCCN(C4)C)N)C1
CACTVS 3.385	C[C@@H]1CCc2c(C1)sc3nc(SC[C@@H]4CCCN(C)C4)nc(N)c23
CACTVS 3.385	C[CH]1CCc2c(C1)sc3nc(SC[CH]4CCCN(C)C4)nc(N)c23
OpenEye OEToolkits 2.0.7	C[C@@H]1CCc2c(sc3c2c(nc(n3)SC[C@@H]4CCCN(C4)C)N)C1
ACDLabs 12.01	Nc2nc(SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C

Name:

(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).